1-chloro-4-(4-ethenyl-2-isocyanophenoxy)-2-methylbenzene

C16H12ClNO — CID 152837147

IUPAC1-chloro-4-(4-ethenyl-2-isocyanophenoxy)-2-methylbenzene
SMILES[C-]#[N+]c1cc(C=C)ccc1Oc1ccc(Cl)c(C)c1
InChIInChI=1S/C16H12ClNO/c1-4-12-5-8-16(15(10-12)18-3)19-13-6-7-14(17)11(2)9-13/h4-10H,1H2,2H3
InChIKeySXTJTMDJSNVOSV-UHFFFAOYSA-N
MW269.73 g/mol
LogP5.63
Rot. Bonds3

About 1-chloro-4-(4-ethenyl-2-isocyanophenoxy)-2-methylbenzene

1-chloro-4-(4-ethenyl-2-isocyanophenoxy)-2-methylbenzene (PubChem CID 152837147) has the molecular formula C16H12ClNO and a molecular weight of 269.73 g/mol. Its IUPAC name is 1-chloro-4-(4-ethenyl-2-isocyanophenoxy)-2-methylbenzene.

Molecular Properties

Compound Name1-chloro-4-(4-ethenyl-2-isocyanophenoxy)-2-methylbenzene
PubChem CID152837147
Molecular FormulaC16H12ClNO
Molecular Weight269.73 g/mol
Exact Mass269.06
IUPAC Name1-chloro-4-(4-ethenyl-2-isocyanophenoxy)-2-methylbenzene
SMILES[C-]#[N+]c1cc(C=C)ccc1Oc1ccc(Cl)c(C)c1
InChIInChI=1S/C16H12ClNO/c1-4-12-5-8-16(15(10-12)18-3)19-13-6-7-14(17)11(2)9-13/h4-10H,1H2,2H3
InChIKeySXTJTMDJSNVOSV-UHFFFAOYSA-N
XLogP5.63
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.73
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(4-ethenyl-2-isocyanophenoxy)-2-methylbenzene?
The IUPAC name of 1-chloro-4-(4-ethenyl-2-isocyanophenoxy)-2-methylbenzene (CID 152837147) is 1-chloro-4-(4-ethenyl-2-isocyanophenoxy)-2-methylbenzene.
What is the SMILES notation for 1-chloro-4-(4-ethenyl-2-isocyanophenoxy)-2-methylbenzene?
The canonical SMILES for 1-chloro-4-(4-ethenyl-2-isocyanophenoxy)-2-methylbenzene is [C-]#[N+]c1cc(C=C)ccc1Oc1ccc(Cl)c(C)c1.
What is the InChIKey of 1-chloro-4-(4-ethenyl-2-isocyanophenoxy)-2-methylbenzene?
The InChIKey is SXTJTMDJSNVOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO/c1-4-12-5-8-16(15(10-12)18-3)19-13-6-7-14(17)11(2)9-13/h4-10H,1H2,2H3.
What are the key properties of 1-chloro-4-(4-ethenyl-2-isocyanophenoxy)-2-methylbenzene?
1-chloro-4-(4-ethenyl-2-isocyanophenoxy)-2-methylbenzene has a molecular weight of 269.73 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(4-ethenyl-2-isocyanophenoxy)-2-methylbenzene is sourced from PubChem (CID 152837147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).